Materials Data on CoBi2SO7 by Materials Project
CoBi2SO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.28 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form distorted OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded to one Co2+ and three Bi3+ atoms to form OCoBi3 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted OCo2Bi2 tetrahedra that share corners with four OCoBi3 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom.